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Merge pull request #764 from brucefan1983/add-compute-momentum-to-doc…
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…umentation

Updated documentation of "compute" command
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brucefan1983 authored Oct 23, 2024
2 parents ce3fecb + 59e9220 commit 8d30e8a
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18 changes: 9 additions & 9 deletions doc/gpumd/input_parameters/compute.rst
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Expand Up @@ -23,15 +23,15 @@ The second parameter :attr:`sample_interval` means sampling the quantities every
The third parameter :attr:`output_interval` means averaging over so many sampled data before giving one output.

Starting from the fourth parameter, one can list the quantities to be computed.

The allowed names for the quantities are:

* :attr:`temperature`, which is the temperature
* :attr:`potential`, which is the potential energy
* :attr:`force`, which is the force vector
* :attr:`virial`, which is the diagonal part of the virial
* :attr:`jp`, which is the potential part of the heat current vector
* :attr:`jk`, which is the kinetic part of the heat current vector
The allowed names for :attr:`quantity` are:

* :attr:`temperature`, which yields the temperature
* :attr:`potential`, which yields the potential energy
* :attr:`force`, which yields the force vector
* :attr:`virial`, which yields the diagonal part of the virial
* :attr:`jp`, which yields the potential part of the heat current vector
* :attr:`jk`, which yields the kinetic part of the heat current vector
* :attr:`momentum`, which yields the momentum

One can write one or more (distinct) names in any order.

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